(5-chlorothiophen-2-yl)methyl-[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]-prop-2-enylazanium

C18H21ClN3O4S+ — CID 8773781

IUPAC(5-chlorothiophen-2-yl)methyl-[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]-prop-2-enylazanium
SMILESC=CC[NH+](Cc1ccc(Cl)s1)[C@@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1OC
InChIInChI=1S/C18H20ClN3O4S/c1-4-9-21(11-14-6-8-17(19)27-14)12(2)18(23)20-15-7-5-13(22(24)25)10-16(15)26-3/h4-8,10,12H,1,9,11H2,2-3H3,(H,20,23)/p+1/t12-/m0/s1
InChIKeyYWYPSJVOFHVDGG-LBPRGKRZSA-O
MW410.90 g/mol
LogP2.92
Rot. Bonds9

About (5-chlorothiophen-2-yl)methyl-[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]-prop-2-enylazanium

(5-chlorothiophen-2-yl)methyl-[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]-prop-2-enylazanium (PubChem CID 8773781) has the molecular formula C18H21ClN3O4S+ and a molecular weight of 410.90 g/mol. Its IUPAC name is (5-chlorothiophen-2-yl)methyl-[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]-prop-2-enylazanium.

Molecular Properties

Compound Name(5-chlorothiophen-2-yl)methyl-[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]-prop-2-enylazanium
PubChem CID8773781
Molecular FormulaC18H21ClN3O4S+
Molecular Weight410.90 g/mol
Exact Mass410.09
IUPAC Name(5-chlorothiophen-2-yl)methyl-[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]-prop-2-enylazanium
SMILESC=CC[NH+](Cc1ccc(Cl)s1)[C@@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1OC
InChIInChI=1S/C18H20ClN3O4S/c1-4-9-21(11-14-6-8-17(19)27-14)12(2)18(23)20-15-7-5-13(22(24)25)10-16(15)26-3/h4-8,10,12H,1,9,11H2,2-3H3,(H,20,23)/p+1/t12-/m0/s1
InChIKeyYWYPSJVOFHVDGG-LBPRGKRZSA-O
XLogP2.92
TPSA85.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.90
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-(2-methoxy-4-nitrophenyl)acetamide
CID 9298449
(2R)-2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 9295189
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium
CID 9434088
2-cyano-N-(2-methoxy-4-nitrophenyl)-3-methylbutanamide
CID 62881537
(2S)-2-amino-N-(2-methoxy-4-nitrophenyl)-3-methylbutanamide
CID 61179494
(2S)-2-amino-N-(2-methoxy-4-nitrophenyl)-4-methylpentanamide
CID 61179493
(3-fluoro-4-methoxyphenyl)methyl-[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]-methylazanium
CID 9432359
(2R)-2-(3,4-dichlorophenoxy)-N-(2-methoxy-4-nitrophenyl)propanamide
CID 8580012
(2S)-2-(4-chlorophenyl)sulfanyl-N-(2-methoxy-4-nitrophenyl)propanamide
CID 7816512
(2R)-N-(2-methoxy-4-nitrophenyl)-2-(4-nitrophenoxy)propanamide
CID 7816909
(6-methoxynaphthalen-2-yl)methyl-[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]-methylazanium
CID 9054234
[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-methoxyacetate
CID 8018796

Frequently Asked Questions

What is the IUPAC name of (5-chlorothiophen-2-yl)methyl-[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]-prop-2-enylazanium?
The IUPAC name of (5-chlorothiophen-2-yl)methyl-[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]-prop-2-enylazanium (CID 8773781) is (5-chlorothiophen-2-yl)methyl-[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]-prop-2-enylazanium.
What is the SMILES notation for (5-chlorothiophen-2-yl)methyl-[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]-prop-2-enylazanium?
The canonical SMILES for (5-chlorothiophen-2-yl)methyl-[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]-prop-2-enylazanium is C=CC[NH+](Cc1ccc(Cl)s1)[C@@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1OC.
What is the InChIKey of (5-chlorothiophen-2-yl)methyl-[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]-prop-2-enylazanium?
The InChIKey is YWYPSJVOFHVDGG-LBPRGKRZSA-O. The full InChI is InChI=1S/C18H20ClN3O4S/c1-4-9-21(11-14-6-8-17(19)27-14)12(2)18(23)20-15-7-5-13(22(24)25)10-16(15)26-3/h4-8,10,12H,1,9,11H2,2-3H3,(H,20,23)/p+1/t12-/m0/s1.
What are the key properties of (5-chlorothiophen-2-yl)methyl-[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]-prop-2-enylazanium?
(5-chlorothiophen-2-yl)methyl-[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]-prop-2-enylazanium has a molecular weight of 410.90 g/mol, XLogP of 2.92, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chlorothiophen-2-yl)methyl-[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]-prop-2-enylazanium is sourced from PubChem (CID 8773781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).